Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Yb LennardJones612_UniversalShifted__MO_959249795837_002 fcc [5.14347714186] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 21:08:57 -273.696893 2.6780 MDMin: 1 21:08:57 -274.180475 1.8418 MDMin: 2 21:08:57 -274.723286 0.4914 MDMin: 3 21:08:57 -274.858535 0.1920 MDMin: 4 21:08:58 -274.880553 0.0767 MDMin: 5 21:08:58 -274.897821 0.0529 MDMin: 6 21:08:58 -274.911001 0.0513 MDMin: 7 21:08:59 -274.919486 0.0782 MDMin: 8 21:08:59 -274.922670 0.0567 MDMin: 9 21:08:59 -274.923777 0.0264 MDMin: 10 21:09:00 -274.925403 0.0196 MDMin: 11 21:09:00 -274.927277 0.0181 MDMin: 12 21:09:00 -274.929311 0.0172 MDMin: 13 21:09:00 -274.931280 0.0216 MDMin: 14 21:09:01 -274.932783 0.0453 MDMin: 15 21:09:01 -274.933214 0.0165 MDMin: 16 21:09:01 -274.933711 0.0108 MDMin: 17 21:09:02 -274.934277 0.0109 MDMin: 18 21:09:02 -274.934909 0.0129 MDMin: 19 21:09:02 -274.935491 0.0206 MDMin: 20 21:09:02 -274.935880 0.0209 MDMin: 21 21:09:03 -274.936045 0.0077 MDMin: 22 21:09:03 -274.936269 0.0079 MDMin: 23 21:09:03 -274.936540 0.0072 MDMin: 24 21:09:04 -274.936838 0.0088 MDMin: 25 21:09:04 -274.937126 0.0179 MDMin: 26 21:09:04 -274.937290 0.0228 MDMin: 27 21:09:04 -274.937339 0.0077 MDMin: 28 21:09:05 -274.937425 0.0055 MDMin: 29 21:09:05 -274.937530 0.0048 MDMin: 30 21:09:05 -274.937650 0.0051 MDMin: 31 21:09:06 -274.937768 0.0066 MDMin: 32 21:09:06 -274.937862 0.0108 MDMin: 33 21:09:06 -274.937901 0.0036 MDMin: 34 21:09:07 -274.937944 0.0036 MDMin: 35 21:09:07 -274.937995 0.0031 MDMin: 36 21:09:07 -274.938056 0.0034 MDMin: 37 21:09:07 -274.938112 0.0048 MDMin: 38 21:09:07 -274.938159 0.0061 MDMin: 39 21:09:08 -274.938179 0.0024 MDMin: 40 21:09:08 -274.938198 0.0022 MDMin: 41 21:09:08 -274.938220 0.0023 MDMin: 42 21:09:08 -274.938249 0.0029 MDMin: 43 21:09:09 -274.938273 0.0045 MDMin: 44 21:09:09 -274.938294 0.0050 MDMin: 45 21:09:09 -274.938303 0.0015 MDMin: 46 21:09:09 -274.938312 0.0016 MDMin: 47 21:09:10 -274.938323 0.0019 MDMin: 48 21:09:10 -274.938337 0.0027 MDMin: 49 21:09:10 -274.938347 0.0040 MDMin: 50 21:09:11 -274.938359 0.0037 MDMin: 51 21:09:11 -274.938368 0.0013 MDMin: 52 21:09:11 -274.938371 0.0018 MDMin: 53 21:09:12 -274.938376 0.0017 MDMin: 54 21:09:12 -274.938383 0.0022 MDMin: 55 21:09:12 -274.938387 0.0024 MDMin: 56 21:09:12 -274.938392 0.0010 Optimization terminated successfully. Current function value: 274.933817 Iterations: 15 Function evaluations: 30 Formation Energy: 1.07111782191 Migration Energy: 0.812694402813 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 21:09:17 -538.573256 2.6782 MDMin: 1 21:09:17 -539.056905 1.8419 MDMin: 2 21:09:17 -539.599711 0.4914 MDMin: 3 21:09:18 -539.734889 0.1919 MDMin: 4 21:09:18 -539.756826 0.0764 MDMin: 5 21:09:18 -539.774079 0.0529 MDMin: 6 21:09:19 -539.787308 0.0509 MDMin: 7 21:09:19 -539.795794 0.0783 MDMin: 8 21:09:19 -539.798898 0.0562 MDMin: 9 21:09:20 -539.799942 0.0269 MDMin: 10 21:09:20 -539.801515 0.0195 MDMin: 11 21:09:20 -539.803339 0.0178 MDMin: 12 21:09:21 -539.805336 0.0168 MDMin: 13 21:09:21 -539.807312 0.0192 MDMin: 14 21:09:22 -539.808912 0.0446 MDMin: 15 21:09:22 -539.809481 0.0254 MDMin: 16 21:09:23 -539.809924 0.0111 MDMin: 17 21:09:23 -539.810499 0.0110 MDMin: 18 21:09:23 -539.811168 0.0106 MDMin: 19 21:09:24 -539.811892 0.0149 MDMin: 20 21:09:24 -539.812534 0.0233 MDMin: 21 21:09:25 -539.812876 0.0215 MDMin: 22 21:09:25 -539.813074 0.0087 MDMin: 23 21:09:26 -539.813342 0.0080 MDMin: 24 21:09:26 -539.813674 0.0076 MDMin: 25 21:09:27 -539.814049 0.0088 MDMin: 26 21:09:27 -539.814422 0.0186 MDMin: 27 21:09:27 -539.814668 0.0231 MDMin: 28 21:09:28 -539.814755 0.0063 MDMin: 29 21:09:28 -539.814889 0.0058 MDMin: 30 21:09:29 -539.815066 0.0058 MDMin: 31 21:09:29 -539.815266 0.0053 MDMin: 32 21:09:30 -539.815480 0.0082 MDMin: 33 21:09:30 -539.815657 0.0156 MDMin: 34 21:09:31 -539.815738 0.0058 MDMin: 35 21:09:31 -539.815799 0.0041 MDMin: 36 21:09:32 -539.815881 0.0043 MDMin: 37 21:09:32 -539.815978 0.0037 MDMin: 38 21:09:33 -539.816088 0.0041 MDMin: 39 21:09:33 -539.816191 0.0075 MDMin: 40 21:09:33 -539.816260 0.0098 MDMin: 41 21:09:34 -539.816282 0.0035 MDMin: 42 21:09:34 -539.816319 0.0029 MDMin: 43 21:09:35 -539.816363 0.0030 MDMin: 44 21:09:35 -539.816418 0.0027 MDMin: 45 21:09:36 -539.816472 0.0046 MDMin: 46 21:09:36 -539.816519 0.0084 MDMin: 47 21:09:36 -539.816538 0.0025 MDMin: 48 21:09:37 -539.816560 0.0024 MDMin: 49 21:09:37 -539.816585 0.0023 MDMin: 50 21:09:38 -539.816618 0.0027 MDMin: 51 21:09:38 -539.816650 0.0038 MDMin: 52 21:09:38 -539.816680 0.0053 MDMin: 53 21:09:39 -539.816700 0.0026 MDMin: 54 21:09:39 -539.816711 0.0018 MDMin: 55 21:09:40 -539.816723 0.0017 MDMin: 56 21:09:40 -539.816740 0.0021 MDMin: 57 21:09:40 -539.816758 0.0029 MDMin: 58 21:09:41 -539.816774 0.0042 MDMin: 59 21:09:41 -539.816790 0.0033 MDMin: 60 21:09:42 -539.816797 0.0019 MDMin: 61 21:09:42 -539.816803 0.0016 MDMin: 62 21:09:43 -539.816813 0.0019 MDMin: 63 21:09:43 -539.816821 0.0025 MDMin: 64 21:09:43 -539.816833 0.0022 MDMin: 65 21:09:44 -539.816840 0.0021 MDMin: 66 21:09:44 -539.816848 0.0016 MDMin: 67 21:09:45 -539.816851 0.0013 MDMin: 68 21:09:45 -539.816856 0.0016 MDMin: 69 21:09:45 -539.816861 0.0019 MDMin: 70 21:09:46 -539.816866 0.0024 MDMin: 71 21:09:46 -539.816873 0.0014 MDMin: 72 21:09:47 -539.816876 0.0018 MDMin: 73 21:09:47 -539.816880 0.0017 MDMin: 74 21:09:48 -539.816883 0.0014 MDMin: 75 21:09:48 -539.816885 0.0014 MDMin: 76 21:09:48 -539.816888 0.0008 Optimization terminated successfully. Current function value: 539.812289 Iterations: 15 Function evaluations: 30 Formation Energy: 1.07106868442 Migration Energy: 0.810748172065 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 21:09:55 -933.716934 2.6781 MDMin: 1 21:09:56 -934.200540 1.8418 MDMin: 2 21:09:57 -934.743310 0.4913 MDMin: 3 21:09:58 -934.878474 0.1919 MDMin: 4 21:09:58 -934.900404 0.0764 MDMin: 5 21:09:59 -934.917647 0.0529 MDMin: 6 21:10:00 -934.930860 0.0509 MDMin: 7 21:10:01 -934.939355 0.0783 MDMin: 8 21:10:02 -934.942475 0.0563 MDMin: 9 21:10:02 -934.943529 0.0268 MDMin: 10 21:10:03 -934.945107 0.0195 MDMin: 11 21:10:04 -934.946930 0.0179 MDMin: 12 21:10:05 -934.948926 0.0168 MDMin: 13 21:10:06 -934.950883 0.0196 MDMin: 14 21:10:06 -934.952449 0.0446 MDMin: 15 21:10:07 -934.952974 0.0231 MDMin: 16 21:10:08 -934.953447 0.0111 MDMin: 17 21:10:09 -934.954021 0.0110 MDMin: 18 21:10:10 -934.954698 0.0106 MDMin: 19 21:10:10 -934.955402 0.0166 MDMin: 20 21:10:11 -934.956016 0.0237 MDMin: 21 21:10:12 -934.956321 0.0171 MDMin: 22 21:10:12 -934.956558 0.0090 MDMin: 23 21:10:13 -934.956845 0.0079 MDMin: 24 21:10:13 -934.957203 0.0086 MDMin: 25 21:10:14 -934.957583 0.0137 MDMin: 26 21:10:15 -934.957939 0.0258 MDMin: 27 21:10:15 -934.958124 0.0160 MDMin: 28 21:10:16 -934.958253 0.0060 MDMin: 29 21:10:17 -934.958420 0.0063 MDMin: 30 21:10:17 -934.958632 0.0055 MDMin: 31 21:10:18 -934.958880 0.0060 MDMin: 32 21:10:19 -934.959140 0.0070 MDMin: 33 21:10:19 -934.959369 0.0156 MDMin: 34 21:10:20 -934.959473 0.0065 MDMin: 35 21:10:20 -934.959551 0.0047 MDMin: 36 21:10:21 -934.959650 0.0041 MDMin: 37 21:10:22 -934.959779 0.0043 MDMin: 38 21:10:22 -934.959921 0.0041 MDMin: 39 21:10:23 -934.960075 0.0073 MDMin: 40 21:10:23 -934.960190 0.0140 MDMin: 41 21:10:24 -934.960246 0.0037 MDMin: 42 21:10:25 -934.960303 0.0033 MDMin: 43 21:10:26 -934.960372 0.0033 MDMin: 44 21:10:26 -934.960456 0.0031 MDMin: 45 21:10:27 -934.960548 0.0050 MDMin: 46 21:10:27 -934.960626 0.0117 MDMin: 47 21:10:28 -934.960664 0.0050 MDMin: 48 21:10:28 -934.960691 0.0026 MDMin: 49 21:10:29 -934.960726 0.0026 MDMin: 50 21:10:29 -934.960772 0.0025 MDMin: 51 21:10:30 -934.960826 0.0029 MDMin: 52 21:10:30 -934.960880 0.0043 MDMin: 53 21:10:31 -934.960927 0.0072 MDMin: 54 21:10:32 -934.960949 0.0022 MDMin: 55 21:10:33 -934.960969 0.0021 MDMin: 56 21:10:33 -934.960997 0.0020 MDMin: 57 21:10:34 -934.961029 0.0025 MDMin: 58 21:10:34 -934.961063 0.0036 MDMin: 59 21:10:35 -934.961096 0.0044 MDMin: 60 21:10:35 -934.961116 0.0034 MDMin: 61 21:10:36 -934.961127 0.0017 MDMin: 62 21:10:37 -934.961142 0.0017 MDMin: 63 21:10:37 -934.961160 0.0020 MDMin: 64 21:10:38 -934.961183 0.0016 MDMin: 65 21:10:39 -934.961204 0.0034 MDMin: 66 21:10:39 -934.961223 0.0061 MDMin: 67 21:10:40 -934.961230 0.0014 MDMin: 68 21:10:40 -934.961239 0.0014 MDMin: 69 21:10:41 -934.961250 0.0017 MDMin: 70 21:10:42 -934.961265 0.0025 MDMin: 71 21:10:43 -934.961278 0.0057 MDMin: 72 21:10:43 -934.961290 0.0089 MDMin: 73 21:10:44 -934.961296 0.0024 MDMin: 74 21:10:45 -934.961302 0.0015 MDMin: 75 21:10:45 -934.961309 0.0018 MDMin: 76 21:10:46 -934.961319 0.0031 MDMin: 77 21:10:47 -934.961328 0.0061 MDMin: 78 21:10:48 -934.961335 0.0083 MDMin: 79 21:10:48 -934.961339 0.0015 MDMin: 80 21:10:49 -934.961343 0.0014 MDMin: 81 21:10:50 -934.961349 0.0016 MDMin: 82 21:10:50 -934.961356 0.0022 MDMin: 83 21:10:51 -934.961362 0.0043 MDMin: 84 21:10:52 -934.961369 0.0063 MDMin: 85 21:10:53 -934.961373 0.0034 MDMin: 86 21:10:53 -934.961376 0.0020 MDMin: 87 21:10:54 -934.961380 0.0019 MDMin: 88 21:10:54 -934.961384 0.0025 MDMin: 89 21:10:55 -934.961388 0.0040 MDMin: 90 21:10:56 -934.961392 0.0051 MDMin: 91 21:10:57 -934.961395 0.0024 MDMin: 92 21:10:57 -934.961397 0.0013 MDMin: 93 21:10:58 -934.961400 0.0012 MDMin: 94 21:10:59 -934.961403 0.0017 MDMin: 95 21:11:00 -934.961406 0.0028 MDMin: 96 21:11:00 -934.961410 0.0031 MDMin: 97 21:11:01 -934.961411 0.0019 MDMin: 98 21:11:02 -934.961413 0.0013 MDMin: 99 21:11:03 -934.961415 0.0015 MDMin: 100 21:11:03 -934.961417 0.0016 MDMin: 101 21:11:04 -934.961420 0.0019 MDMin: 102 21:11:05 -934.961422 0.0028 MDMin: 103 21:11:06 -934.961424 0.0027 MDMin: 104 21:11:07 -934.961426 0.0015 MDMin: 105 21:11:08 -934.961426 0.0014 MDMin: 106 21:11:08 -934.961428 0.0014 MDMin: 107 21:11:09 -934.961430 0.0016 MDMin: 108 21:11:10 -934.961432 0.0016 MDMin: 109 21:11:11 -934.961433 0.0014 MDMin: 110 21:11:11 -934.961434 0.0017 MDMin: 111 21:11:12 -934.961436 0.0018 MDMin: 112 21:11:13 -934.961438 0.0014 MDMin: 113 21:11:13 -934.961438 0.0015 MDMin: 114 21:11:14 -934.961440 0.0014 MDMin: 115 21:11:15 -934.961441 0.0014 MDMin: 116 21:11:16 -934.961441 0.0013 MDMin: 117 21:11:16 -934.961443 0.0007 Optimization terminated successfully. Current function value: 934.956823 Iterations: 15 Function evaluations: 30 Formation Energy: 1.07105754477 Migration Energy: 0.809821621462 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8126944028125536, 1.071117821908956] [5, 0.8107481720645637, 1.0710686844179236] [6, 0.8098216214618787, 1.0710575447689052] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.8126944028125536, 0.8107481720645637] Fitting Results: (array([0.80870623, 0.25524338]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8107481720645637, 0.8098216214618787] Fitting Results: (array([0.80854889, 0.27491062]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8126944028125536, 0.8107481720645637, 0.8098216214618787] Fitting Results: (array([0.80863703, 0.26024472]), array([1.34171118e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.071117821908956, 1.0710686844179236] Fitting Results: (array([1.07101713, 0.00644426]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0710686844179236, 1.0710575447689052] Fitting Results: (array([1.07104224, 0.00330517]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.071117821908956, 1.0710686844179236, 1.0710575447689052] Fitting Results: (array([1.07102818, 0.005646 ]), array([3.41806106e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8085488871175316, 9.25886698415866e-05] Vacancy Formation Energy: [1.071042243053221, 2.449730084292002e-05] FIRE Uncertainty: 2.00552422029e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.8085488871175316 "source-unit" "eV" "source-std-uncert-value" 9.25886698415866e-05 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-c" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Yb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.071042243053221 "source-unit" "eV" "source-std-uncert-value" 2.449730084292002e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-c" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Yb" ] } "reservoir-cohesive-potential-energy" { "source-value" -4.342237322070978 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.14347714186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.14347714186 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Yb" ] } } ]